Information card for entry 7704557

Structure parameters

• Formula: C50 H50 Cl4 Fe O5 P2 Pd S2
• Calculated formula: C50 H50 Cl4 Fe O5 P2 Pd S2
• SMILES: [Pd]12(Sc3cc4OCCOCCOCCOCCOc4cc3S1)[P](c1ccccc1)(c1ccccc1)[c]13[cH]4[Fe]56789%101([c]1([cH]8[cH]7[cH]6[cH]51)[P]2(c1ccccc1)c1ccccc1)[cH]3[cH]9[cH]4%10.C(Cl)Cl.C(Cl)Cl
• Title of publication: Oxidative addition of tetrathiocins to palladium(0) and platinum(0): a route to dithiolate coordination complexes.
• Authors of publication: Watanabe, Lara K.; Wrixon, Justin D.; Ahmed, Zeinab S.; Hayward, John J.; Abbasi, Parisa; Pilkington, Melanie; Macdonald, Charles L. B.; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 9086 - 9093
• a: 18.363 ± 0.004 Å
• b: 19.821 ± 0.004 Å
• c: 15.185 ± 0.003 Å
• α: 90°
• β: 101.9 ± 0.03°
• γ: 90°
• Cell volume: 5408 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No